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PubMed code 25116076

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057418
PNG
(CHEMBL3326435)
Show SMILES On1ccc(cc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-10(11)5(12)3-4/h1-3,11H
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Article
PubMed
1.40E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057411
PNG
(CHEMBL3326430)
Show SMILES Cc1ccn(O)c(=S)c1
Show InChI InChI=1S/C6H7NOS/c1-5-2-3-7(8)6(9)4-5/h2-4,8H,1H3
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PubMed
3.80E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057412
PNG
(CHEMBL3326429)
Show SMILES Cc1cccn(O)c1=S
Show InChI InChI=1S/C6H7NOS/c1-5-3-2-4-7(8)6(5)9/h2-4,8H,1H3
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PubMed
4.80E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057406
PNG
(CHEMBL3326434)
Show SMILES On1cccc(c1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-10(11)5(4)12/h1-3,11H
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PubMed
6.40E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057410
PNG
(CHEMBL3326431)
Show SMILES Cc1ccc(=S)n(O)c1
Show InChI InChI=1S/C6H7NOS/c1-5-2-3-6(9)7(8)4-5/h2-4,8H,1H3
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PubMed
2.60E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057417
PNG
(CHEMBL3326436)
Show SMILES On1cc(ccc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-5(12)10(11)3-4/h1-3,11H
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PubMed
2.70E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM60985
PNG
(1-hydroxy-2-pyridinethione | 1-hydroxypyridine-2-t...)
Show SMILES On1ccccc1=S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
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PubMed
5.10E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057414
PNG
(CHEMBL3326439)
Show SMILES On1c2ccccc2ccc1=S
Show InChI InChI=1S/C9H7NOS/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,11H
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PubMed
9.50E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057408
PNG
(CHEMBL3326433)
Show SMILES Cc1cc(C)n(O)c(=S)c1
Show InChI InChI=1S/C7H9NOS/c1-5-3-6(2)8(9)7(10)4-5/h3-4,9H,1-2H3
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PubMed
9.50E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057415
PNG
(CHEMBL3326438)
Show SMILES On1ccc2ccccc2c1=S
Show InChI InChI=1S/C9H7NOS/c11-10-6-5-7-3-1-2-4-8(7)9(10)12/h1-6,11H
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PubMed
2.30E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057409
PNG
(CHEMBL3326432)
Show SMILES Cc1cccc(=S)n1O
Show InChI InChI=1S/C6H7NOS/c1-5-3-2-4-6(9)7(5)8/h2-4,8H,1H3
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2.30E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057416
PNG
(CHEMBL3326437)
Show SMILES On1c(cccc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-5(12)10(4)11/h1-3,11H
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>1.00E+7n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)
BDBM50057413
PNG
(CHEMBL81398)
Show SMILES On1ccccc1=O
Show InChI InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H
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PubMed
n/an/a 5.00E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to anthrax lethal factor


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)
BDBM60985
PNG
(1-hydroxy-2-pyridinethione | 1-hydroxypyridine-2-t...)
Show SMILES On1ccccc1=S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
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n/an/a 5.00E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to anthrax lethal factor


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%